1-[(4S,5S)-4,5-dicyclohexyl-2-(2-dicyclohexylphosphanylphenyl)-4,5-dihydroimidazol-1-yl]-2-ethylbutan-1-one

C39H61N2OP — CID 134948333

IUPAC1-[(4S,5S)-4,5-dicyclohexyl-2-(2-dicyclohexylphosphanylphenyl)-4,5-dihydroimidazol-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1C(c2ccccc2P(C2CCCCC2)C2CCCCC2)=N[C@@H](C2CCCCC2)[C@@H]1C1CCCCC1
InChIInChI=1S/C39H61N2OP/c1-3-29(4-2)39(42)41-37(31-21-11-6-12-22-31)36(30-19-9-5-10-20-30)40-38(41)34-27-17-18-28-35(34)43(32-23-13-7-14-24-32)33-25-15-8-16-26-33/h17-18,27-33,36-37H,3-16,19-26H2,1-2H3/t36-,37-/m0/s1
InChIKeyYVXFMTNRZFWQSU-BCRBLDSWSA-N
MW604.90 g/mol
LogP10.38
Rot. Bonds9

About 1-[(4S,5S)-4,5-dicyclohexyl-2-(2-dicyclohexylphosphanylphenyl)-4,5-dihydroimidazol-1-yl]-2-ethylbutan-1-one

1-[(4S,5S)-4,5-dicyclohexyl-2-(2-dicyclohexylphosphanylphenyl)-4,5-dihydroimidazol-1-yl]-2-ethylbutan-1-one (PubChem CID 134948333) has the molecular formula C39H61N2OP and a molecular weight of 604.90 g/mol. Its IUPAC name is 1-[(4S,5S)-4,5-dicyclohexyl-2-(2-dicyclohexylphosphanylphenyl)-4,5-dihydroimidazol-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[(4S,5S)-4,5-dicyclohexyl-2-(2-dicyclohexylphosphanylphenyl)-4,5-dihydroimidazol-1-yl]-2-ethylbutan-1-one
PubChem CID134948333
Molecular FormulaC39H61N2OP
Molecular Weight604.90 g/mol
Exact Mass604.45
IUPAC Name1-[(4S,5S)-4,5-dicyclohexyl-2-(2-dicyclohexylphosphanylphenyl)-4,5-dihydroimidazol-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1C(c2ccccc2P(C2CCCCC2)C2CCCCC2)=N[C@@H](C2CCCCC2)[C@@H]1C1CCCCC1
InChIInChI=1S/C39H61N2OP/c1-3-29(4-2)39(42)41-37(31-21-11-6-12-22-31)36(30-19-9-5-10-20-30)40-38(41)34-27-17-18-28-35(34)43(32-23-13-7-14-24-32)33-25-15-8-16-26-33/h17-18,27-33,36-37H,3-16,19-26H2,1-2H3/t36-,37-/m0/s1
InChIKeyYVXFMTNRZFWQSU-BCRBLDSWSA-N
XLogP10.38
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.90
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-4,5-dicyclohexyl-2-(2-dicyclohexylphosphanylphenyl)-4,5-dihydroimidazol-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[(4S,5S)-4,5-dicyclohexyl-2-(2-dicyclohexylphosphanylphenyl)-4,5-dihydroimidazol-1-yl]-2-ethylbutan-1-one (CID 134948333) is 1-[(4S,5S)-4,5-dicyclohexyl-2-(2-dicyclohexylphosphanylphenyl)-4,5-dihydroimidazol-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[(4S,5S)-4,5-dicyclohexyl-2-(2-dicyclohexylphosphanylphenyl)-4,5-dihydroimidazol-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[(4S,5S)-4,5-dicyclohexyl-2-(2-dicyclohexylphosphanylphenyl)-4,5-dihydroimidazol-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1C(c2ccccc2P(C2CCCCC2)C2CCCCC2)=N[C@@H](C2CCCCC2)[C@@H]1C1CCCCC1.
What is the InChIKey of 1-[(4S,5S)-4,5-dicyclohexyl-2-(2-dicyclohexylphosphanylphenyl)-4,5-dihydroimidazol-1-yl]-2-ethylbutan-1-one?
The InChIKey is YVXFMTNRZFWQSU-BCRBLDSWSA-N. The full InChI is InChI=1S/C39H61N2OP/c1-3-29(4-2)39(42)41-37(31-21-11-6-12-22-31)36(30-19-9-5-10-20-30)40-38(41)34-27-17-18-28-35(34)43(32-23-13-7-14-24-32)33-25-15-8-16-26-33/h17-18,27-33,36-37H,3-16,19-26H2,1-2H3/t36-,37-/m0/s1.
What are the key properties of 1-[(4S,5S)-4,5-dicyclohexyl-2-(2-dicyclohexylphosphanylphenyl)-4,5-dihydroimidazol-1-yl]-2-ethylbutan-1-one?
1-[(4S,5S)-4,5-dicyclohexyl-2-(2-dicyclohexylphosphanylphenyl)-4,5-dihydroimidazol-1-yl]-2-ethylbutan-1-one has a molecular weight of 604.90 g/mol, XLogP of 10.38, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-4,5-dicyclohexyl-2-(2-dicyclohexylphosphanylphenyl)-4,5-dihydroimidazol-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 134948333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).